CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103118_s0_p0 (3216)

Formula C₂₄H₂₈N₂O₆S₂

MW 504.62

InChIKey DGKWXMZKLUGQTR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.66

logP 5.3997

PSA 149.56

MR 132.153

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.6459

PM7_Total_Energy_ev -5822.94853

PM7_Electronic_Energy_ev -51135.92401

PM7_Dipole_Debye 4.06283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.167

PM7_LUMO_Energy_ev -0.581

PM7_COSMO_Area_square_ang 482.6

PM7_COSMO_Volue_cubic_ang 584.52

PM7_Electron_Affinity_ev 0.581

PM7_Ionization_Energy_ev 9.167

PM7_Energy_Gap_ev 8.586

PM7_Global_Hardness_ev 4.293

PM7_Global_Softness_ev 0.23293733985557885

PM7_Chemical_Potential_ev -4.874

PM7_Electronigativity_ev 4.874

PM7_Back_Donation_Energy_ev -1.07325

PM7_Electrophilicity_ev 2.7668152806894946

OPENEYE_Name ~{N}-[2-hydroxy-5-[(1~{S})-1-hydroxy-2-[[(1~{R})-1-(4-methylsulfonylphenyl)-2-phenyl-ethyl]amino]ethyl]phenyl]methanesulfonamide

SMILES c1ccc(cc1)CC(c2ccc(cc2)S(=O)(=O)C)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O

Canonical_SMILES O[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)CN[C@@H](c1ccc(cc1)S(=O)(=O)C)Cc1ccccc1

InChI 1/C24H28N2O6S2/c1-33(29,30)20-11-8-18(9-12-20)21(14-17-6-4-3-5-7-17)25-16-24(28)19-10-13-23(27)22(15-19)26-34(2,31)32/h3-13,15,21,24-28H,14,16H2,1-2H3

InChI_3D 1S/C24H28N2O6S2/c1-33(29,30)20-11-8-18(9-12-20)21(14-17-6-4-3-5-7-17)25-16-24(28)19-10-13-23(27)22(15-19)26-34(2,31)32/h3-13,15,21,24-28H,14,16H2,1-2H3/t21-,24-/m1/s1

AuxInfo 1/0/N:19,20,1,2,3,4,5,7,8,6,10,11,9,21,12,22,13,14,15,18,23,16,17,24,26,25,31,32,27,28,29,30,33,34/E:(4,5)(6,7)(8,9)(11,12)(29,30)(31,32)/CRV:33.6,34.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d7;s8;;d4s5;s7d8;s6d12;s12;s9d16;s10d11;;;s13;;s14s21;s15s22;s16;s22s23;;;;;s17;s24;s18s19d27d28;s20s25d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s31;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.9975,7.4731,0;2.2475,3.1429,0;2.2475,4.8779,0;-2.5001,8.3436,0;3.2527,3.1429,0;3.2527,4.8779,0;-3.5,6.6056,0;0,2.0104,0;1.75,4.0104,0;-2.5,6.6085,0;-4.0026,7.4761,0;-3.5052,8.3495,0;3.7604,4.0104,0;5.7604,4.0104,0;-6.7475,5.7359,0;0,3.0104,0;-1.5,4.8764,0;0,4.0104,0;-2,5.7425,0;-5.7526,7.4709,0;-1,4.0104,0;4.7604,5.0104,0;4.7604,3.0104,0;-7.1176,7.1009,0;-5.3826,6.106,0;-4.0052,9.2156,0;-2.866,5.2425,0;4.7604,4.0104,0;-6.2501,6.6034,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4975,7.4723,0;1.9969,2.7103,0;1.9969,5.3106,0;-2.2488,8.7759,0;3.5014,2.7092,0;3.5014,5.3116,0;-3.7494,6.1722,0;5.7604,3.5104,0;5.7604,4.5104,0;6.2604,4.0104,0;-6.3138,5.4872,0;-7.1813,5.9847,0;-6.9962,5.3022,0;.5,3.0104,0;-.5,3.0104,0;-1.067,5.1264,0;-1.933,4.6264,0;0,4.5104,0;-1.567,5.9925,0;-6.0039,7.9032,0;-1.25,3.5774,0;-3.7552,9.6486,0;-2.866,4.7425,0;

Duplicates CHEMBL103118_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103118_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103118_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103118_s0_p0.sdf

Formula	C₂₄H₂₈N₂O₆S₂
MW	504.62
InChIKey	DGKWXMZKLUGQTR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.66
logP	5.3997
PSA	149.56
MR	132.153
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.6459
PM7_Total_Energy_ev	-5822.94853
PM7_Electronic_Energy_ev	-51135.92401
PM7_Dipole_Debye	4.06283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.167
PM7_LUMO_Energy_ev	-0.581
PM7_COSMO_Area_square_ang	482.6
PM7_COSMO_Volue_cubic_ang	584.52
PM7_Electron_Affinity_ev	0.581
PM7_Ionization_Energy_ev	9.167
PM7_Energy_Gap_ev	8.586
PM7_Global_Hardness_ev	4.293
PM7_Global_Softness_ev	0.23293733985557885
PM7_Chemical_Potential_ev	-4.874
PM7_Electronigativity_ev	4.874
PM7_Back_Donation_Energy_ev	-1.07325
PM7_Electrophilicity_ev	2.7668152806894946
OPENEYE_Name	~{N}-[2-hydroxy-5-[(1~{S})-1-hydroxy-2-[[(1~{R})-1-(4-methylsulfonylphenyl)-2-phenyl-ethyl]amino]ethyl]phenyl]methanesulfonamide
SMILES	c1ccc(cc1)CC(c2ccc(cc2)S(=O)(=O)C)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	O[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)CN[C@@H](c1ccc(cc1)S(=O)(=O)C)Cc1ccccc1
InChI	1/C24H28N2O6S2/c1-33(29,30)20-11-8-18(9-12-20)21(14-17-6-4-3-5-7-17)25-16-24(28)19-10-13-23(27)22(15-19)26-34(2,31)32/h3-13,15,21,24-28H,14,16H2,1-2H3
InChI_3D	1S/C24H28N2O6S2/c1-33(29,30)20-11-8-18(9-12-20)21(14-17-6-4-3-5-7-17)25-16-24(28)19-10-13-23(27)22(15-19)26-34(2,31)32/h3-13,15,21,24-28H,14,16H2,1-2H3/t21-,24-/m1/s1
AuxInfo	1/0/N:19,20,1,2,3,4,5,7,8,6,10,11,9,21,12,22,13,14,15,18,23,16,17,24,26,25,31,32,27,28,29,30,33,34/E:(4,5)(6,7)(8,9)(11,12)(29,30)(31,32)/CRV:33.6,34.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d7;s8;;d4s5;s7d8;s6d12;s12;s9d16;s10d11;;;s13;;s14s21;s15s22;s16;s22s23;;;;;s17;s24;s18s19d27d28;s20s25d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s31;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.9975,7.4731,0;2.2475,3.1429,0;2.2475,4.8779,0;-2.5001,8.3436,0;3.2527,3.1429,0;3.2527,4.8779,0;-3.5,6.6056,0;0,2.0104,0;1.75,4.0104,0;-2.5,6.6085,0;-4.0026,7.4761,0;-3.5052,8.3495,0;3.7604,4.0104,0;5.7604,4.0104,0;-6.7475,5.7359,0;0,3.0104,0;-1.5,4.8764,0;0,4.0104,0;-2,5.7425,0;-5.7526,7.4709,0;-1,4.0104,0;4.7604,5.0104,0;4.7604,3.0104,0;-7.1176,7.1009,0;-5.3826,6.106,0;-4.0052,9.2156,0;-2.866,5.2425,0;4.7604,4.0104,0;-6.2501,6.6034,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4975,7.4723,0;1.9969,2.7103,0;1.9969,5.3106,0;-2.2488,8.7759,0;3.5014,2.7092,0;3.5014,5.3116,0;-3.7494,6.1722,0;5.7604,3.5104,0;5.7604,4.5104,0;6.2604,4.0104,0;-6.3138,5.4872,0;-7.1813,5.9847,0;-6.9962,5.3022,0;.5,3.0104,0;-.5,3.0104,0;-1.067,5.1264,0;-1.933,4.6264,0;0,4.5104,0;-1.567,5.9925,0;-6.0039,7.9032,0;-1.25,3.5774,0;-3.7552,9.6486,0;-2.866,4.7425,0;
Duplicates	CHEMBL103118_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103118_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103118_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103118_s0_p0.sdf